2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid

C7H9N3O2S — CID 83872006

IUPAC2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid
SMILESCNc1cc(CC(=O)O)[nH]c(=S)n1
InChIInChI=1S/C7H9N3O2S/c1-8-5-2-4(3-6(11)12)9-7(13)10-5/h2H,3H2,1H3,(H,11,12)(H2,8,9,10,13)
InChIKeyYZVHBYQXVZPEBM-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.81
Rot. Bonds3

About 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid

2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid (PubChem CID 83872006) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid
PubChem CID83872006
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid
SMILESCNc1cc(CC(=O)O)[nH]c(=S)n1
InChIInChI=1S/C7H9N3O2S/c1-8-5-2-4(3-6(11)12)9-7(13)10-5/h2H,3H2,1H3,(H,11,12)(H2,8,9,10,13)
InChIKeyYZVHBYQXVZPEBM-UHFFFAOYSA-N
XLogP0.81
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid (CID 83872006) is 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid is CNc1cc(CC(=O)O)[nH]c(=S)n1.
What is the InChIKey of 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid?
The InChIKey is YZVHBYQXVZPEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-8-5-2-4(3-6(11)12)9-7(13)10-5/h2H,3H2,1H3,(H,11,12)(H2,8,9,10,13).
What are the key properties of 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid?
2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid has a molecular weight of 199.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-2-sulfanylidene-1H-pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 83872006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).